First-principles, atomistic thermodynamics for oxidation catalysis

Details First-principles, atomistic thermodynamics for oxidation catalysis First-principles, atomistic thermodynamics for oxidation catalysis

2002-11-26

arxiv.org/abs/cond-mat/0211602v1

Phys. Rev. Lett. 90, 046103 (2003)

Physics

Condensed Matter

Materials Science

4 pages including 2 figure files. Submitted to Phys. Rev. Lett. Related publications can be found at http://www.fhi-berlin.m

Scientific paper

10.1103/PhysRevLett.90.046103

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of surface structures in the (T,p)-space from ultra-high vacuum to technically-relevant pressures and temperatures. We emphasize the value of such phase diagrams as well as the importance of the reaction kinetics that may be crucial e.g. close to phase boundaries.

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